3-[(4-ethoxybutanoylamino)methyl]pentanoic acid

C12H23NO4 — CID 81065543

IUPAC3-[(4-ethoxybutanoylamino)methyl]pentanoic acid
SMILESCCOCCCC(=O)NCC(CC)CC(=O)O
InChIInChI=1S/C12H23NO4/c1-3-10(8-12(15)16)9-13-11(14)6-5-7-17-4-2/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyAJNYPHRPOZONLP-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.42
Rot. Bonds10

About 3-[(4-ethoxybutanoylamino)methyl]pentanoic acid

3-[(4-ethoxybutanoylamino)methyl]pentanoic acid (PubChem CID 81065543) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-[(4-ethoxybutanoylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(4-ethoxybutanoylamino)methyl]pentanoic acid
PubChem CID81065543
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name3-[(4-ethoxybutanoylamino)methyl]pentanoic acid
SMILESCCOCCCC(=O)NCC(CC)CC(=O)O
InChIInChI=1S/C12H23NO4/c1-3-10(8-12(15)16)9-13-11(14)6-5-7-17-4-2/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyAJNYPHRPOZONLP-UHFFFAOYSA-N
XLogP1.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxybutanoylamino)methyl]pentanoic acid?
The IUPAC name of 3-[(4-ethoxybutanoylamino)methyl]pentanoic acid (CID 81065543) is 3-[(4-ethoxybutanoylamino)methyl]pentanoic acid.
What is the SMILES notation for 3-[(4-ethoxybutanoylamino)methyl]pentanoic acid?
The canonical SMILES for 3-[(4-ethoxybutanoylamino)methyl]pentanoic acid is CCOCCCC(=O)NCC(CC)CC(=O)O.
What is the InChIKey of 3-[(4-ethoxybutanoylamino)methyl]pentanoic acid?
The InChIKey is AJNYPHRPOZONLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-3-10(8-12(15)16)9-13-11(14)6-5-7-17-4-2/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-[(4-ethoxybutanoylamino)methyl]pentanoic acid?
3-[(4-ethoxybutanoylamino)methyl]pentanoic acid has a molecular weight of 245.32 g/mol, XLogP of 1.42, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxybutanoylamino)methyl]pentanoic acid is sourced from PubChem (CID 81065543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).